ChemSpider 2D Image | Dimethyl 8-methyl[1,3]dioxolo[4,5-g]quinoline-6,7-dicarboxylate | C15H13NO6

Dimethyl 8-methyl[1,3]dioxolo[4,5-g]quinoline-6,7-dicarboxylate

  • Molecular FormulaC15H13NO6
  • Average mass303.267 Da
  • Monoisotopic mass303.074280 Da
  • ChemSpider ID1214992

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Dioxolo[4,5-g]quinoline-6,7-dicarboxylic acid, 8-methyl-, dimethyl ester [ACD/Index Name]
6,7-Dimethyl 8-methyl-1,3-dioxolo[4,5-g]quinoline-6,7-dicarboxylate
861210-50-6 [RN]
8-Méthyl[1,3]dioxolo[4,5-g]quinoléine-6,7-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 8-methyl[1,3]dioxolo[4,5-g]quinoline-6,7-dicarboxylate [ACD/IUPAC Name]
Dimethyl-8-methyl[1,3]dioxolo[4,5-g]chinolin-6,7-dicarboxylat [German] [ACD/IUPAC Name]
6,7-dimethyl 8-methyl-2H-[1,3]dioxolo[4,5-g]quinoline-6,7-dicarboxylate
DIMETHYL-8-METHYL[1,3]DIOXOLO[4,5-G]QUINOLINE-6,7-DICARBOXYLATE
MFCD03617847 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000547364 [DBID]
SMR000180263 [DBID]
ZINC01384433 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 418.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.6±27.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 76.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.03
    ACD/KOC (pH 5.5): 434.61
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.03
    ACD/KOC (pH 7.4): 434.63
    Polar Surface Area: 84 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 220.0±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-007  (Modified Grain method)
    Subcooled liquid VP: 7.1E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  186.5
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  916.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.628E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -11.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2700
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9538  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9663
   Biowin6 (MITI Non-Linear Model):   0.8939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6940
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000947 Pa (7.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8262 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.5
      Log Koc:  2.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.922 (BCF = 8.362)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.778E+010  hours   (1.158E+009 days)
    Half-Life from Model Lake : 3.031E+011  hours   (1.263E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.85e-007       15.3         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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